Yamada Kazuhiko, Honda Hisashi, Yamazaki Toshio, Yoshida Mitsuru
NMR Spectroscopy Team, RIKEN Genomic Sciences Center, Tsurumi, Yokohama-shi, Kanagawa-ken 230-0045, Japan.
Solid State Nucl Magn Reson. 2006 Oct;30(3-4):162-70. doi: 10.1016/j.ssnmr.2006.09.001. Epub 2006 Sep 7.
We report the first experimental determination of the carboxylate oxygen electric-field-gradient (EFG) and chemical shielding (CS) tensors in polycrystalline gamma-glycine. Analysis of magic-angle spinning (MAS) and stationary (17)O NMR spectra of [(17)O]-gamma-glycine obtained at 9.4, 14.1, 16.4, and 18.8 T yields the magnitudes of the (17)O EFG and CS tensors and the relative orientations between the two tensors. Extensive quantum chemical calculations at both the restricted Hartree-Fock and density functional levels have been performed to present the absolute tensor orientations in term of the molecular frame. We have demonstrated that (17)O NMR tensor information could be unambiguously derived by the multiple field analyses of stationary (17)O NMR spectra.
我们报告了多晶γ-甘氨酸中羧酸盐氧电场梯度（EFG）和化学屏蔽（CS）张量的首次实验测定。对在9.4、14.1、16.4和18.8 T下获得的[(17)O]-γ-甘氨酸的魔角旋转（MAS）和静态(17)O NMR光谱进行分析，得出了(17)O EFG和CS张量的大小以及两个张量之间的相对取向。已经在受限Hartree-Fock和密度泛函水平上进行了广泛的量子化学计算，以根据分子框架给出绝对张量取向。我们已经证明，通过对静态(17)O NMR光谱进行多场分析，可以明确推导(17)O NMR张量信息。
